N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide

C19H19NO4S2 — CID 662750

IUPACN-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C19H19NO4S2/c1-13-16-6-2-3-7-17(16)24-18(13)19(21)20(11-15-5-4-9-25-15)14-8-10-26(22,23)12-14/h2-7,9,14H,8,10-12H2,1H3
InChIKeyLHNCAHVVZOOTLC-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.63
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 662750) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID662750
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C19H19NO4S2/c1-13-16-6-2-3-7-17(16)24-18(13)19(21)20(11-15-5-4-9-25-15)14-8-10-26(22,23)12-14/h2-7,9,14H,8,10-12H2,1H3
InChIKeyLHNCAHVVZOOTLC-UHFFFAOYSA-N
XLogP3.63
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4497909
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 2908445
N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 2675152
N-ethyl-5-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 67511180
N-ethyl-5-methoxy-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 67512362
3-Methylbenzo[d]furan-2-yl 4-(phenylsulfonyl)piperazinyl ketone
CID 2225152
1-Benzofuran-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2550616
N-(3,4-dimethoxybenzyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1-benzofuran-2-carboxamide
CID 2946166
N-benzyl-N,3-dimethyl-5-(pyrrolidin-1-ylsulfonyl)-1-benzofuran-2-carboxamide
CID 3241037
3-methyl-5-(morpholin-4-ylsulfonyl)-N-(thien-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 3242994
N-[1-(thiophen-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 3244519
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethoxybenzyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3351955

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide (CID 662750) is N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)oc2ccccc12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is LHNCAHVVZOOTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S2/c1-13-16-6-2-3-7-17(16)24-18(13)19(21)20(11-15-5-4-9-25-15)14-8-10-26(22,23)12-14/h2-7,9,14H,8,10-12H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 662750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).